2-amino-5-(hydrazinecarbonyl)-N-(4-methoxyphenyl)-N-propylbenzene-1-sulfonamide

• ChemBase ID: 231150
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NN)ccc1N)N(c1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1cc(ccc1N)C(=O)NN)c1ccc(cc1)OC
• InChI: InChI=1S/C17H22N4O4S/c1-3-10-21(13-5-7-14(25-2)8-6-13)26(23,24)16-11-12(17(22)20-19)4-9-15(16)18/h4-9,11H,3,10,18-19H2,1-2H3,(H,20,22)
• InChIKey: SDHLADMHTWTQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(hydrazinecarbonyl)-N-(4-methoxyphenyl)-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-5-(hydrazinecarbonyl)-N-(4-methoxyphenyl)-N-propylbenzenesulfonamide
• Synonyms: 2-Amino-5-hydrazinocarbonyl-N-(4-methoxy-phenyl)-N-propyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03964562
• PubChem SID: 164287060
• PubChem CID: 2384261

CALCULATED PROPERTIES

• Acid pKa: 14.240036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1305419
• LogD (pH = 7.4): 1.131473
• Log P: 1.1314849
• Molar Refractivity: 101.7856 cm^3
• Polarizability: 38.66798 Å^3
• Polar Surface Area: 127.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%